ChemSpider 2D Image | cloxyquin | C9H6ClNO

cloxyquin

  • Molecular FormulaC9H6ClNO
  • Average mass179.603 Da
  • Monoisotopic mass179.013794 Da
  • ChemSpider ID2715

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

130-16-5 [RN]
204-978-1 [EINECS]
5-Chlor-8-chinolinol [German] [ACD/IUPAC Name]
5-Chloro-8-hydroxy quinoline
5-Chloro-8-hydroxyquinoline
5-Chloro-8-oxychinolin
5-Chloro-8-oxyquinoline
5-Chloro-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-8-quinolinol [ACD/IUPAC Name]
5-chloroquinolin-8-ol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3428 [DBID]
BPF36H1G6S [DBID]
MFCD00006788 [DBID]
VC4590000 [DBID]
AIDS020549 [DBID]
AIDS-020549 [DBID]
BAS 00659434 [DBID]
BCBcMAP01_000058 [DBID]
BRN 0005289 [DBID]
BSPBio_002081 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 348.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 164.7±22.3 °C
Index of Refraction: 1.697
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 13.23
ACD/KOC (pH 5.5): 128.12
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 12.74
ACD/KOC (pH 7.4): 123.43
Polar Surface Area: 33 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 127.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    MP  (exp database):  130 deg C
    Subcooled liquid VP: 0.000298 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  729.9
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19 mg/L (25 deg C)
        Exper. Ref:  JONES,CJ ET AL. (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.89 mg/L
    Wat Sol (Exper. database match) =  19.00
       Exper. Ref:  JONES,CJ ET AL. (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-011  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -8.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5954
   Biowin2 (Non-Linear Model)     :   0.3433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0374
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 11.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.0857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1734 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.844E+006  hours   (2.018E+005 days)
    Half-Life from Model Lake : 5.284E+007  hours   (2.202E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00126         14.1         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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